2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

C32H27FN4O2S — CID 4319601

IUPAC2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESO=C(CN(Cc1ccccc1)C(=O)CSc1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C32H27FN4O2S/c33-26-16-18-27(19-17-26)37-30(20-29(35-37)25-12-6-2-7-13-25)34-31(38)22-36(21-24-10-4-1-5-11-24)32(39)23-40-28-14-8-3-9-15-28/h1-20H,21-23H2,(H,34,38)
InChIKeyUYYFWCZGZQUWPA-UHFFFAOYSA-N
MW550.66 g/mol
LogP6.44
Rot. Bonds10

About 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide

2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (PubChem CID 4319601) has the molecular formula C32H27FN4O2S and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
PubChem CID4319601
Molecular FormulaC32H27FN4O2S
Molecular Weight550.66 g/mol
Exact Mass550.18
IUPAC Name2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide
SMILESO=C(CN(Cc1ccccc1)C(=O)CSc1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C32H27FN4O2S/c33-26-16-18-27(19-17-26)37-30(20-29(35-37)25-12-6-2-7-13-25)34-31(38)22-36(21-24-10-4-1-5-11-24)32(39)23-40-28-14-8-3-9-15-28/h1-20H,21-23H2,(H,34,38)
InChIKeyUYYFWCZGZQUWPA-UHFFFAOYSA-N
XLogP6.44
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The IUPAC name of 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide (CID 4319601) is 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is O=C(CN(Cc1ccccc1)C(=O)CSc1ccccc1)Nc1cc(-c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
The InChIKey is UYYFWCZGZQUWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN4O2S/c33-26-16-18-27(19-17-26)37-30(20-29(35-37)25-12-6-2-7-13-25)34-31(38)22-36(21-24-10-4-1-5-11-24)32(39)23-40-28-14-8-3-9-15-28/h1-20H,21-23H2,(H,34,38).
What are the key properties of 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide?
2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide has a molecular weight of 550.66 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-phenylsulfanylacetyl)amino]-N-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]acetamide is sourced from PubChem (CID 4319601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).